(2R)-2-amino-4-(2H-1,3-benzodioxol-5-yl)butanoic acid

• ChemBase ID: 809694
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C(=O)([C@@H](CCc1cc2c(OCO2)cc1)N)O
• Canonical SMILES: OC(=O)[C@@H](CCc1ccc2c(c1)OCO2)N
• InChI: InChI=1S/C11H13NO4/c12-8(11(13)14)3-1-7-2-4-9-10(5-7)16-6-15-9/h2,4-5,8H,1,3,6,12H2,(H,13,14)/t8-/m1/s1
• InChIKey: CDRVGURNPPJPNN-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-4-(2H-1,3-benzodioxol-5-yl)butanoic acid
• IUPAC Traditional name: (2R)-2-amino-4-(2H-1,3-benzodioxol-5-yl)butanoic acid
• Synonyms: (R)-2-AMINO-4-BENZO[1,3]DIOXOL-5-YL-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 1.6728939
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1171546
• LogD (pH = 7.4): -1.1201888
• Log P: -1.1172034
• Molar Refractivity: 55.4842 cm^3
• Polarizability: 22.240011 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%